[2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

C29H28N2O5 — CID 67592113

IUPAC[2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1CC(Oc2ccccc2)Oc2cc(OCc3ccc4ccccc4n3)ccc21
InChIInChI=1S/C29H28N2O5/c1-31(2)18-28(32)35-27-17-29(34-22-9-4-3-5-10-22)36-26-16-23(14-15-24(26)27)33-19-21-13-12-20-8-6-7-11-25(20)30-21/h3-16,27,29H,17-19H2,1-2H3
InChIKeySLGBTSNYJWRGBN-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.15
Rot. Bonds8

About [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

[2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (PubChem CID 67592113) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
PubChem CID67592113
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1CC(Oc2ccccc2)Oc2cc(OCc3ccc4ccccc4n3)ccc21
InChIInChI=1S/C29H28N2O5/c1-31(2)18-28(32)35-27-17-29(34-22-9-4-3-5-10-22)36-26-16-23(14-15-24(26)27)33-19-21-13-12-20-8-6-7-11-25(20)30-21/h3-16,27,29H,17-19H2,1-2H3
InChIKeySLGBTSNYJWRGBN-UHFFFAOYSA-N
XLogP5.15
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride
CID 67592418
1,1-dimethyl-3-[3-(quinolin-2-ylmethoxy)phenyl]urea
CID 67888713
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2-[[3-(dimethylsulfamoylamino)phenoxy]methyl]quinoline
CID 14548115
[4-(quinolin-2-ylmethoxy)phenyl]-(3-tricyclo[2.2.1.02,6]heptanyl)methanone;dihydrochloride
CID 110188753
[(2R,3S)-2-methoxy-3-(4-methoxyphenoxy)-6-quinolin-2-yl-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
CID 54009899
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
2-[[3-(1,3-dioxolan-2-yl)phenoxy]methyl]quinoline
CID 19864853
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
cyclopropyl 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 123636048

Frequently Asked Questions

What is the IUPAC name of [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The IUPAC name of [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (CID 67592113) is [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is CN(C)CC(=O)OC1CC(Oc2ccccc2)Oc2cc(OCc3ccc4ccccc4n3)ccc21.
What is the InChIKey of [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The InChIKey is SLGBTSNYJWRGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-31(2)18-28(32)35-27-17-29(34-22-9-4-3-5-10-22)36-26-16-23(14-15-24(26)27)33-19-21-13-12-20-8-6-7-11-25(20)30-21/h3-16,27,29H,17-19H2,1-2H3.
What are the key properties of [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
[2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate has a molecular weight of 484.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenoxy-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 67592113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).